Publikationen von Walter Thiel

Ganguly, A.; Thiel, W.; Crane, B. R.: Glutamine Amide Flip Elicits Long Distance Allosteric Responses in the LOV Protein Vivid. Journal of the American Chemical Society 139 (8), S. 2972 - 2980 (2017)

Roşca, D.-A.; Radkowski, K.; Wolf, L. M.; Wagh, M.; Goddard, R.; Thiel, W.; Fürstner, A.: Ruthenium-Catalyzed Alkyne trans-Hydrometalation: Mechanistic Insights and Preparative Implications. Journal of the American Chemical Society 139 (6), S. 2443 - 2455 (2017)

Gao, X.; Bai, S.; Fazzi, D.; Niehaus, T.; Barbatti, M.; Thiel, W.: Evaluation of Spin-Orbit Couplings with Linear-Response Time-Dependent Density Functional Methods. Journal of Chemical Theory and Computation 13 (2), S. 515 - 524 (2017)

Hitzenberger, J. F.; Dral, P. O.; Meinhardt, U.; Clark, T.; Thiel, W.; Kivala, M.; Drewello, T.: Stability of Odd- Versus Even-Electron Gas-Phase (Quasi)Molecular Ions Derived from Pyridine-Substituted N-Heterotriangulenes. ChemPlusChem 82 (2), S. 204 - 211 (2017)

Escorcia, A. M.; Sen, K.; Daza, M. C.; Doerr, M.; Thiel, W.: Quantum Mechanics/Molecular Mechanics Insights into the Enantioselectivity of the O-Acetylation of (R,S)-Propranolol Catalyzed by Candida antarctica Lipase B. ACS Catalysis 7 (1), S. 115 - 127 (2017)

Gao, X.; Thiel, W.: Non-Hermitian surface hopping. Physical Review E 95 (1), 013308 (2017)

Wang, S.; Sun, H.; Ail, U.; Vagin, M.; Persson, P. O. Ǻ.; Andreasen, J. W.; Thiel, W.; Berggren, M.; Crispin, X.; Fazzi, D. et al.; Fabiano, S.: Thermoelectric Properties of Solution-Processed n-Doped Ladder-Type Conducting Polymers. Advanced Materials 28 (48), S. 10764 - 10771 (2016)

Kahmann, S.; Fazzi, D.; Matt, G. J.; Thiel, W.; Loi, M. A.; Brabec, C. J.: Polarons in Narrow Band-Gap Polymers Probed over the Entire IR Range: A Joint Experimental and Theoretical Investigation. The Journal of Physical Chemistry Letters 7 (22), S. 4438 - 4444 (2016)

Monaco, M. R.; Fazzi, D.; Tsuji, N.; Leutzsch, M.; Liao, S.; Thiel, W.; List, B.: The Activation of Carboxylic Acids via Self-Assembly Asymmetric Organocatalysis: A Combined Experimental and Computational Investigation. Journal of the American Chemical Society 138 (44), S. 14740 - 14749 (2016)

Xie, Y.; Cheng, G.-J.; Lee, S.; Kaib, P. S. J.; Thiel, W.; List, B.: Catalytic Asymmetric Vinylogous Prins Cyclization: A Highly Diastereo- and Enantioselective Entry to Tetrahydrofurans. Journal of the American Chemical Society 138 (44), S. 14538 - 14541 (2016)

Wang, Y.-T.; Liu, X.-Y.; Cui, G.; Fang, W.-H.; Thiel, W.: Photoisomerization of Arylazopyrazole Photoswitches: Stereospecific Excited-State Relaxation. Angewandte Chemie International Edition 55 (45), S. 14009 - 14013 (2016)

König, G.; Pickard, F. C.; Huang, J.; Simmonett, A. C.; Tofoleanu, F.; Lee, J.; Dral, P. O.; Prasad, S.; Jones, M.; Shao, Y. et al.; Thiel, W.; Brooks, B. R.: Calculating distribution coefficients based on multi-scale free energy simulations: an evaluation of MM and QM/MM explicit solvent simulations of water-cyclohexane transfer in the SAMPL5 challenge. Journal of Computer-Aided Molecular Design 30 (11), S. 989 - 1006 (2016)

Owens, A.; Yurchenko, S. N.; Yachmenev, A.; Tennyson, J.; Thiel, W.: A global ab initio dipole moment surface for methyl chloride. Journal of Quantitative Spectroscopy and Radiative Transfer 184, S. 100 - 110 (2016)

Hitzenberger, J. F.; Dral, P. O.; Meinhardt, U.; Clark, T.; Thiel, W.; Kivala, M.; Drewello, T.: Stability of odd versus even electron gas-phase (quasi)molecular ions derived from pyridine-substituted N-heterotriangulenes. ChemPlusChem, S. 204 - 211 (2016)

Knorr, J.; Sokkar, P.; Schott, S.; Costa, P.; Thiel, W.; Sander, W.; Sanchez-Garcia, E.; Nuernberger, P.: Competitive solvent-molecule interactions govern primary processes of diphenylcarbene in solvent mixtures. Nature Communications 7, 12968 (2016)

Chang, X.-P.; Zheng, Y.; Cui, G.; Fang, W.-H.; Thiel, W.: Photocycloaddition reaction of atropisomeric maleimides: mechanism and selectivity. Physical Chemistry Chemical Physics 18 (35), S. 24713 - 24721 (2016)

Owens, A.; Yurchenko, S. N.; Yachmenev, .; Tennyson, J.; Thiel, W.: A highly accurate ab initio potential energy surface for methane. The Journal of Chemical Physics 145 (10), S. 104305/1 - 104305/13 (2016)

Tuna, D.; Lu, Y.; Koslowski, A.; Thiel, W.: Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks of Electronically Excited States. Journal of Chemical Theory and Computation 12 (9), S. 4400 - 4422 (2016)

Ganguly, A.; Manahan, C. C.; Top, D.; Yee, E. F.; Lin, C.; Young, M. W.; Thiel, W.; Crane, B. R.: Changes in active site histidine hydrogen bonding trigger cryptochrome activation. Proceedings of the National Academy of Sciences of the United States of America 113 (36), S. 10073 - 10078 (2016)

Vasilevskaya, T.; Thiel, W.: Periodic Boundary Conditions in QM/MM Calculations: Implementation and Tests. Journal of Chemical Theory and Computation 12 (8), S. 3561 - 3570 (2016)